Cover Feature: Role of Active Centers in Predicting the Catalyst Turnover: A Theoretical Study (Chem. Eur. J. 72/2024)

The role of active centers in predicting the turnover for molecular water-oxidation catalysts has been analyzed. To achieve this goal, we chose three [M(OTf)2(Me2Pytacn)] complexes with manganese (Mn), cobalt (Co), and nickel (Ni) active centers that help to cross the energy barrier necessary for the water oxidation reaction. Our computed result indicates that the [Co(OTf)2(Me2Pytacn)] complex shows the highest efficiency, indicating a suitable alternative for water oxidation reaction. More information can be found in the Research Article by H. P. Bhattacharyya and M. Sarma (DOI: 10.1002/chem.202403631).